tyf0n / smsd Goto Github PK

SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This enables help us to find similarity/distance between two molecules. 
MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure).

Usage Terms and Condition
Brief summary of the agreement

SMSD executable/library is available under 'Creative Commons Attribution License' via SMSD website. 
 
Anyone is free:
  
* to copy, distribute, and display the work; 
* to make derivative works; 
* to make commercial use of the work;

Under the following conditions: Attribution
  
* the original author must be given credit; 
* for any reuse or distribution, it must be made clear to others what the license terms of this work are; 
* any of these conditions can be waived if the authors gives permission.

Note: Statutory fair use and other rights are in no way affected by the above.

The SMSD code:

The present code is part of the Small Molecule Subgraph Detector 
(SMSD http://www.ebi.ac.uk/thornton-srv/software/SMSD ) library.

Encourage this project by <b>citing the paper and the (SMSD) URL</b> 

S. A. Rahman, M. Bashton, G. L. Holliday, R. Schrader and J. M. Thornton, Small Molecule Subgraph Detector (SMSD) toolkit, Journal of Cheminformatics 2009, 1:12. DOI:10.1186/1758-2946-1-12

Wish you a happy coding!

Author: Syed Asad Rahman <[email protected]>


To build SMSD code:

You need path to the CDK (https://github.com/cdk) directory as SMSD depends on the CDK for processing the Chemical information.


Step 1, for cleaning and building the SMSD project:

ant -f /Users/Asad/Software/GITROOT/asad/SMSD/nbbuild.xml clean jar

Step 2, for releasing the code:

ant -f /Users/Asad/Software/GITROOT/asad/SMSD release-smsd-zip


To Run SMSD code:

On Unix/Linux:

sh SMSD.sh

On Windows/DOS:

cmd SMSD.bat or SMSD.bat